N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 622721
• Molecular Formular: C23H24N4O4S
• Molecular Mass: 452.52606
• Monoisotopic Mass: 452.15182627
• SMILES: n1(c(nnc1CNC(=O)c1cc2c(OCO2)cc1)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C23H24N4O4S/c28-22(17-8-9-19-20(11-17)31-15-30-19)24-12-21-25-26-23(32-14-18-7-4-10-29-18)27(21)13-16-5-2-1-3-6-16/h1-3,5-6,8-9,11,18H,4,7,10,12-15H2,(H,24,28)
• InChIKey: CYODOZVUDNGWLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.43288
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8090072
• LogD (pH = 7.4): 2.8090332
• Log P: 2.8090334
• Molar Refractivity: 123.11 cm^3
• Polarizability: 46.623894 Å^3
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.57
• LOG S: -4.89
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 8